(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol

C26H46O3Si — CID 10982952

IUPAC(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]1O
InChIInChI=1S/C26H46O3Si/c1-16(2)19-12-11-17(3)22-21-15-18(4)20(27)13-14-26(8,24(28-21)23(19)22)29-30(9,10)25(5,6)7/h11,16,19-24,27H,4,12-15H2,1-3,5-10H3/t19-,20+,21-,22-,23-,24-,26-/m1/s1
InChIKeyULVIDKWAQQOYFT-ZYRXRKCNSA-N
MW434.74 g/mol
LogP6.49
Rot. Bonds3

About (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol

(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol (PubChem CID 10982952) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol.

Molecular Properties

Compound Name(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol
PubChem CID10982952
Molecular FormulaC26H46O3Si
Molecular Weight434.74 g/mol
Exact Mass434.32
IUPAC Name(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]1O
InChIInChI=1S/C26H46O3Si/c1-16(2)19-12-11-17(3)22-21-15-18(4)20(27)13-14-26(8,24(28-21)23(19)22)29-30(9,10)25(5,6)7/h11,16,19-24,27H,4,12-15H2,1-3,5-10H3/t19-,20+,21-,22-,23-,24-,26-/m1/s1
InChIKeyULVIDKWAQQOYFT-ZYRXRKCNSA-N
XLogP6.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol?
The IUPAC name of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol (CID 10982952) is (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol.
What is the SMILES notation for (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol?
The canonical SMILES for (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]1O.
What is the InChIKey of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol?
The InChIKey is ULVIDKWAQQOYFT-ZYRXRKCNSA-N. The full InChI is InChI=1S/C26H46O3Si/c1-16(2)19-12-11-17(3)22-21-15-18(4)20(27)13-14-26(8,24(28-21)23(19)22)29-30(9,10)25(5,6)7/h11,16,19-24,27H,4,12-15H2,1-3,5-10H3/t19-,20+,21-,22-,23-,24-,26-/m1/s1.
What are the key properties of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol?
(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol has a molecular weight of 434.74 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-ol is sourced from PubChem (CID 10982952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).